(3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol

C18H17ClF3N5O5 — CID 143600584

IUPAC(3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
SMILESCO[C@H]1C(n2cnc3c(N)nc(Oc4ccc(Cl)c(C(F)(F)F)c4)nc32)OC(CO)[C@H]1O
InChIInChI=1S/C18H17ClF3N5O5/c1-30-13-12(29)10(5-28)32-16(13)27-6-24-11-14(23)25-17(26-15(11)27)31-7-2-3-9(19)8(4-7)18(20,21)22/h2-4,6,10,12-13,16,28-29H,5H2,1H3,(H2,23,25,26)/t10?,12-,13-,16?/m1/s1
InChIKeyPVWCNEQLUBRLFH-WXURJZIFSA-N
MW475.81 g/mol
LogP2.14
Rot. Bonds5

About (3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol

(3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol (PubChem CID 143600584) has the molecular formula C18H17ClF3N5O5 and a molecular weight of 475.81 g/mol. Its IUPAC name is (3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol.

Molecular Properties

Compound Name(3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
PubChem CID143600584
Molecular FormulaC18H17ClF3N5O5
Molecular Weight475.81 g/mol
Exact Mass475.09
IUPAC Name(3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
SMILESCO[C@H]1C(n2cnc3c(N)nc(Oc4ccc(Cl)c(C(F)(F)F)c4)nc32)OC(CO)[C@H]1O
InChIInChI=1S/C18H17ClF3N5O5/c1-30-13-12(29)10(5-28)32-16(13)27-6-24-11-14(23)25-17(26-15(11)27)31-7-2-3-9(19)8(4-7)18(20,21)22/h2-4,6,10,12-13,16,28-29H,5H2,1H3,(H2,23,25,26)/t10?,12-,13-,16?/m1/s1
InChIKeyPVWCNEQLUBRLFH-WXURJZIFSA-N
XLogP2.14
TPSA137.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.81
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4R,5S)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol
CID 24780094
(2R,3R,4R,5R)-5-[6-amino-2-(3,4-difluorophenoxy)purin-9-yl]-2-(hydroxymethyl)-4-phosphanyloxolan-3-ol
CID 143600583
(2R,3R,4S,5R)-2-[6-amino-2-(4-methoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067935
2-[6-amino-2-[(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155430991
(2R,3R,4S,5R)-2-[6-amino-2-(2,4-difluorophenoxy)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11361425
(2R,5R)-2-[6-amino-2-(tert-butylamino)oxypurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 91141880
N-[6-amino-9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 90477183
(2R,3S,4S,5R,6R,7R)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)-6-methoxyoxepane-3,4,5-triol
CID 58940512
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,5R)-2-[6-amino-2-[2-(3-methoxyphenyl)ethoxy]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57131094
[(2R,3S,4R,5R)-2-(6-amino-2-fluoropurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 142946479
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
The IUPAC name of (3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol (CID 143600584) is (3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol.
What is the SMILES notation for (3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
The canonical SMILES for (3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol is CO[C@H]1C(n2cnc3c(N)nc(Oc4ccc(Cl)c(C(F)(F)F)c4)nc32)OC(CO)[C@H]1O.
What is the InChIKey of (3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
The InChIKey is PVWCNEQLUBRLFH-WXURJZIFSA-N. The full InChI is InChI=1S/C18H17ClF3N5O5/c1-30-13-12(29)10(5-28)32-16(13)27-6-24-11-14(23)25-17(26-15(11)27)31-7-2-3-9(19)8(4-7)18(20,21)22/h2-4,6,10,12-13,16,28-29H,5H2,1H3,(H2,23,25,26)/t10?,12-,13-,16?/m1/s1.
What are the key properties of (3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol?
(3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol has a molecular weight of 475.81 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-5-[6-amino-2-[4-chloro-3-(trifluoromethyl)phenoxy]purin-9-yl]-2-(hydroxymethyl)-4-methoxyoxolan-3-ol is sourced from PubChem (CID 143600584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).